SMILES stringlengths 13 165 | Ki float64 -4.93 1.6 |
|---|---|
CC(=O)c1ccc(OCCCc2c[nH]cn2)cc1 | -1.939519 |
c1ccc(COCCCc2c[nH]cn2)cc1 | -0.415974 |
CC(=O)c1ccc(SCCc2c[nH]cn2)cc1 | -0.041393 |
c1ccc(OCCCc2c[nH]cn2)cc1 | -1.431364 |
CC(=O)c1ccc(SCCCc2c[nH]cn2)cc1 | -1.255273 |
Ic1ccc(COCCCc2c[nH]cn2)cc1 | 0.199971 |
c1ccc(CCCCc2c[nH]cn2)cc1 | -0.322219 |
N=C(NCc1ccc(Cl)cc1)SCCCc1c[nH]cn1 | -0.202069 |
CC(=O)c1ccc(OCCCCc2c[nH]cn2)cc1 | -1.278754 |
COc1ccc(OCCCc2c[nH]cn2)cc1 | -1.672098 |
CC(=O)c1ccc(OCCc2c[nH]cn2)cc1 | -1.623249 |
NCCCCCCc1c[nH]cn1 | -1 |
C=C(c1c[nH]cn1)C1CCNCC1 | -0.599992 |
c1nc(CCC2CCNCC2)c[nH]1 | -1.299943 |
c1nc(CCCC2CCCNC2)c[nH]1 | -1.920019 |
c1nc(CCCC2CCCCN2)c[nH]1 | -1.970021 |
NCCCc1c[nH]cn1 | -1.695044 |
NCCc1c[nH]cn1 | -1.018807 |
C(=C1CCNCC1)c1c[nH]cn1 | -0.785259 |
NCCCCc1c[nH]cn1 | -0.610873 |
O=C(c1c[nH]cn1)C1CCNCC1 | -3.59 |
NCCCCCc1c[nH]cn1 | -0.700011 |
c1nc(CC2CCCCN2)c[nH]1 | -3.059999 |
C1=C(c2c[nH]cn2)CCNC1 | -3.63 |
c1nc(C2CCNCC2)c[nH]1 | -2.939998 |
c1nc(CC2CCCNC2)c[nH]1 | -1.830011 |
c1nc(CCC2CCCNC2)c[nH]1 | -2.26 |
c1nc(CCC2CCCCN2)c[nH]1 | -3.45 |
c1nc(CC2CCNCC2)c[nH]1 | 0.357997 |
NCC1CC1c1c[nH]cn1 | -1.549984 |
c1nc(CCCC2CCNCC2)c[nH]1 | -0.650016 |
CC1CCCC(C)N1CCCOc1ccc(-c2ccc(C#N)cc2)cc1 | -0.330008 |
Cc1cccn2cc(-c3ccc(OCCCN4CCOCC4)cc3)nc12 | -1.90309 |
N#Cc1ccc(-c2ccc(OCCCN3CCCC(O)C3)cc2)cc1 | -1.480007 |
Cc1ccn2cc(-c3ccc(OCCCN4CCCCC4)cc3C)nc2c1 | -0.30103 |
N#Cc1ccc(-c2ccc(OCCCN3CCOCC3)cc2)cc1 | -1.560026 |
CC1CCCCN1CCCOc1ccc(-c2ccc(C#N)cc2)cc1 | -0.849972 |
CCCCN(CCCC)CCCOc1ccc(-c2cn3cc(Br)ccc3n2)cc1 | -3.462398 |
CCCCN(CCCC)CCCOc1ccc(-c2cn3cccc(O)c3n2)cc1 | -3.176091 |
Cc1cccn2cc(-c3ccc(OCCCN(C)C)cc3)nc12 | -1.113943 |
N#Cc1ccc(-c2ccc(OCCCN3CC4CNCC4C3)cc2)cc1 | -1.180126 |
CCOC(=O)N1CCN(CCCOc2ccc(-c3ccc(C#N)cc3)cc2)CC1 | -3 |
CC1CCN(CCCOc2ccc(-c3ccc(C#N)cc3)cc2)CC1 | -1.139879 |
CCCCN(CCCC)CCCOc1ccc(-c2cn3cccc([N+](=O)[O-])c3n2)cc1 | -4.041393 |
CCCN(CCC)CCCOc1ccc(-c2cn3cccc(C)c3n2)cc1 | -1.633468 |
Cc1ccn2cc(-c3ccc(OCCCN4CCCCC4)cc3)nc2c1 | -0.30103 |
Cc1ccn2cc(-c3ccc(CCCCN4CCCCC4)cc3)nc2c1 | -1.230449 |
Cc1cccn2cc(-c3ccc(OCCCN4CCCCC4)cc3)nc12 | -0.477121 |
CC1CCCN(CCCOc2ccc(-c3ccc(C#N)cc3)cc2)C1 | -0.229938 |
CCCCN(CCCC)CCCOc1ccc(-c2cn3cccc(C)c3n2)cc1OC | -3.230449 |
CN[C@@H]1CCN(CCCOc2ccc(-c3ccc(C#N)cc3)cc2)C1 | -0.929981 |
CCCCN(CCCC)CCCOc1c(OC)cc(-c2cn3cccc(C)c3n2)cc1OC | -3.518514 |
Cc1ccn2cc(-c3ccc(/C=C/CCN4CCCCC4)cc3)nc2c1 | -1.342423 |
c1ccn2cc(-c3ccc(OCCCN4CCCCC4)cc3)nc2c1 | -0.778151 |
CCCCN(CCCC)CCCOc1ccc(-c2nc3c(C)cccn3c2C)cc1 | -2.939519 |
COc1cc(-c2cn3ccc(C)cc3n2)ccc1OCCCN1CCCCC1 | -1.838849 |
Cc1ccn2cc(-c3ccc(C#CCCN4CCCCC4)cc3)nc2c1 | -0.845098 |
N#Cc1ccc(-c2ccc(OCCCN3CCCNCC3)cc2)cc1 | -0.920019 |
CCCCN(CCCC)CCCOc1ccc(-c2cn3c(C)cc(C)cc3n2)cc1 | -3.30103 |
Cc1cccn2cc(-c3ccc(OCCCNCc4ccccc4)cc3)nc12 | -3.732394 |
Cc1cccn2cc(-c3ccc(OCCCN(C(C)c4ccccc4)C(C)c4ccccc4)cc3)nc12 | -3.60206 |
Cc1cccn2cc(-c3ccc(OCCCn4ccnc4)cc3)nc12 | -3 |
Cc1cc(-c2cn3ccccc3n2)ccc1OCCCN1CCCCC1 | -1.447158 |
N#Cc1ccc(-c2ccc(OCCCN3CCNCC3)cc2)cc1 | -2.070001 |
N#Cc1ccc(-c2ccc(OCCCN3CCC(O)CC3)cc2)cc1 | -2.090011 |
C[C@@]1(O)CCN(CCCOc2ccc(-c3ccc(C#N)cc3)cc2)C1 | -0.610021 |
CCCCN(CCCC)CCCOc1ccc(-c2cn3cccc(C)c3n2)c(C)c1 | -3.623249 |
CCCCN(CCCC)CCCOc1ccc(-c2cn3cc(C)ccc3n2)cc1 | -3.278754 |
Cc1cccn2cc(-c3ccc(NS(=O)(=O)CCCN4CCCCC4)cc3)nc12 | -2.69897 |
N#Cc1ccc(-c2ccc(OCCCN3CC[C@@H](N)C3)cc2)cc1 | -0.790004 |
CCCCN(CCCC)CCCOc1ccc(-c2cn3ccccc3n2)cc1 | -3.113943 |
Cc1cccn2cc(-c3ccc(NCCCN4CCCCC4)cc3)nc12 | -1.176091 |
CCOC(=O)N1CCN(CCCOc2ccc(-c3cc[nH]c3)cc2)CC1 | -3 |
CCCCCN(CCCCC)CCCOc1ccc(-c2cn3cccc(C)c3n2)cc1 | -3.897627 |
N#Cc1ccc(-c2ccc(OCCCN3CCC(N)CC3)cc2)cc1 | -2.300008 |
CCCCN(CCCC)CCCOc1ccc(-c2cn3ccc(C)cc3n2)cc1 | -3.041393 |
Cc1ccn2cc(-c3ccc(OCCCN4CCCCC4)cc3F)nc2c1 | -1 |
Cc1cccn2cc(-c3ccc(NC(=O)CCN4CCCCC4)cc3)nc12 | -2.477121 |
CCCCN(CCCC)CCCOc1ccc(-c2cn3cc(Br)cc(Br)c3n2)cc1 | -3.681241 |
CCCCN(CCCC)CCCOc1ccc(-c2cn3cccc(OCc4ccccc4)c3n2)cc1 | -3.380211 |
Cc1ccn2cc(-c3ccc(OCCCN4CCCCCC4)cc3)nc2c1 | -0.778151 |
CN(C)[C@@H]1CCN(CCCOc2ccc(-c3ccc(C#N)cc3)cc2)C1 | -0.528531 |
C[C@@H]1CC[C@@H](C)N1CCCOc1ccc(-c2ccc(C#N)cc2)cc1 | 0.169989 |
CCCCN(CCCC)CCCOc1ccc(-c2cn3cccc(C)c3n2)cc1C | -3.90309 |
Cc1ccn2cc(-c3ccc(OCCCN4CCCC4)cc3)nc2c1 | -0.69897 |
N#Cc1ccc(-c2ccc(OCCCN3CCCC3)cc2)cc1 | -0.859978 |
CCN(CC)CCCOc1ccc(CN2CCCCC2)cc1 | -0.089905 |
c1ccc(CC2CCN(Cc3ccc(OCCCN4CCCCC4)cc3)CC2)cc1 | -0.180126 |
c1ccc(NCc2ccc(OCCCN3CCCCC3)cc2)cc1 | -0.920019 |
CN1CCN(Cc2ccc(OCCCN3CCCCC3)cc2)CC1 | -0.130012 |
c1ccc2c(c1)CCC2NCc1ccc(OCCCN2CCCCC2)cc1 | 0.079981 |
c1cc(OCCCN2CCOCC2)ccc1CN1CCCCC1 | -0.360025 |
c1cc(OCCCC2CCCCC2)ccc1CN1CCCCC1 | -2.800002 |
c1ccc2c(c1)CCN(Cc1ccc(OCCCN3CCCCC3)cc1)C2 | -0.229938 |
NC(=O)C1CCN(Cc2ccc(OCCCN3CCCCC3)cc2)CC1 | 0.019997 |
CN1CCN(CCCOc2ccc(CN3CCCCC3)cc2)CC1 | -1.130012 |
c1cc(OCCCN2CCCCC2)ccc1CNC1CCCCC1 | 0.289967 |
c1cc(OCCN2CCCCC2)ccc1CN1CCCCC1 | -0.950024 |
CN(C)CCOc1ccc(CN2CCCCC2)cc1 | -0.58995 |
CN(C)Cc1ccc(OCCCN2CCCCC2)cc1 | 0.029979 |
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